3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide

C27H27N3O2S — CID 50776641

About 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide

3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide (PubChem CID 50776641) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide
• PubChem CID: 50776641
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide
• SMILES: Cc1ccc(-c2c(C(=O)NCCCN3CCCC3=O)sc3c2cnc2ccccc23)cc1C
• InChI: InChI=1S/C27H27N3O2S/c1-17-10-11-19(15-18(17)2)24-21-16-29-22-8-4-3-7-20(22)25(21)33-26(24)27(32)28-12-6-14-30-13-5-9-23(30)31/h3-4,7-8,10-11,15-16H,5-6,9,12-14H2,1-2H3,(H,28,32)
• InChIKey: KIEUMJKKACVDGM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?

The IUPAC name of 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide (CID 50776641) is 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide.

What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?

The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide is Cc1ccc(-c2c(C(=O)NCCCN3CCCC3=O)sc3c2cnc2ccccc23)cc1C.

What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?

The InChIKey is KIEUMJKKACVDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-17-10-11-19(15-18(17)2)24-21-16-29-22-8-4-3-7-20(22)25(21)33-26(24)27(32)28-12-6-14-30-13-5-9-23(30)31/h3-4,7-8,10-11,15-16H,5-6,9,12-14H2,1-2H3,(H,28,32).

What are the key properties of 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?

3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 50776641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).